CID 3001223

Chembl295702

Structural Information

Molecular Formula
C21H23N5S2
SMILES
C1CCC(CC1)NC(=S)NC2=CC=C(C=C2)C3=NNC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C21H23N5S2/c27-20(22-16-7-3-1-4-8-16)23-17-13-11-15(12-14-17)19-24-25-21(28)26(19)18-9-5-2-6-10-18/h2,5-6,9-14,16H,1,3-4,7-8H2,(H,25,28)(H2,22,23,27)
InChIKey
CJFIWMGRTXFFOD-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

409.1395 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.14678 189.8
[M+Na]+ 432.12872 195.7
[M-H]- 408.13222 196.4
[M+NH4]+ 427.17332 197.6
[M+K]+ 448.10266 185.5
[M+H-H2O]+ 392.13676 180.8
[M+HCOO]- 454.13770 197.5
[M+CH3COO]- 468.15335 196.8
[M+Na-2H]- 430.11417 188.5
[M]+ 409.13895 184.3
[M]- 409.14005 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.